Deep donor state of the copper acceptor as a source of green luminescence in ZnO
Abstract
Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.
- Authors:
-
- Naval Research Lab. (NRL), Washington, DC (United States)
- Center for Physical Sciences and Technology, Vilnius (Lithuania)
- Univ. of Delaware, Newark, DE (United States)
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1473864
- Alternate Identifier(s):
- OSTI ID: 1372412
- Grant/Contract Number:
- SC0010689
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 111; Journal Issue: 4; Journal ID: ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G. Deep donor state of the copper acceptor as a source of green luminescence in ZnO. United States: N. p., 2017.
Web. doi:10.1063/1.4995404.
Lyons, J. L., Alkauskas, A., Janotti, A., & Van de Walle, C. G. Deep donor state of the copper acceptor as a source of green luminescence in ZnO. United States. https://doi.org/10.1063/1.4995404
Lyons, J. L., Alkauskas, A., Janotti, A., and Van de Walle, C. G. 2017.
"Deep donor state of the copper acceptor as a source of green luminescence in ZnO". United States. https://doi.org/10.1063/1.4995404. https://www.osti.gov/servlets/purl/1473864.
@article{osti_1473864,
title = {Deep donor state of the copper acceptor as a source of green luminescence in ZnO},
author = {Lyons, J. L. and Alkauskas, A. and Janotti, A. and Van de Walle, C. G.},
abstractNote = {Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.},
doi = {10.1063/1.4995404},
url = {https://www.osti.gov/biblio/1473864},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 4,
volume = 111,
place = {United States},
year = {Mon Jul 24 00:00:00 EDT 2017},
month = {Mon Jul 24 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Role of copper in the green luminescence from ZnO crystals
journal, July 2002
- Garces, N. Y.; Wang, L.; Bai, L.
- Applied Physics Letters, Vol. 81, Issue 4
Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO
journal, February 2017
- Ye, Honggang; Su, Zhicheng; Tang, Fei
- Scientific Reports, Vol. 7, Issue 1
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Doping of ZnO by group-IB elements
journal, October 2006
- Yan, Yanfa; Al-Jassim, M. M.; Wei, Su-Huai
- Applied Physics Letters, Vol. 89, Issue 18
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Why nitrogen cannot lead to p-type conductivity in ZnO
journal, December 2009
- Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
- Applied Physics Letters, Vol. 95, Issue 25
Copper impurities in bulk ZnO: A hybrid density functional study
journal, April 2011
- Gallino, Federico; Di Valentin, Cristiana
- The Journal of Chemical Physics, Vol. 134, Issue 14
Electrostatic interactions between charged defects in supercells
journal, December 2010
- Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
- physica status solidi (b), Vol. 248, Issue 5
Luminescent Transitions Associated With Divalent Copper Impurities and the Green Emission from Semiconducting Zinc Oxide
journal, September 1969
- Dingle, R.
- Physical Review Letters, Vol. 23, Issue 11
Luminescent transitions and conductivity in zinc oxide
journal, January 1974
- Baur, G.; v. Freydorf, E.; Koschel, W. H.
- Physica Status Solidi (a), Vol. 21, Issue 1
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009
- Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G.
- Physical Review Letters, Vol. 102, Issue 1
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Electronic Structure of Copper Impurities in ZnO
journal, November 1963
- Dietz, R. E.; Kamimura, H.; Sturge, M. D.
- Physical Review, Vol. 132, Issue 4
Acceptors in ZnO
journal, March 2015
- McCluskey, Matthew D.; Corolewski, Caleb D.; Lv, Jinpeng
- Journal of Applied Physics, Vol. 117, Issue 11
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Varistors based on polycrystalline ZnO:Cu
journal, May 1989
- Kutty, T. R. N.; Raghu, N.
- Applied Physics Letters, Vol. 54, Issue 18
Fine structure on the green band in ZnO
journal, June 2001
- Reynolds, D. C.; Look, D. C.; Jogai, B.
- Journal of Applied Physics, Vol. 89, Issue 11
Synthesis and characterization of Cu-doped ZnO one-dimensional structures for miniaturized sensor applications with faster response
journal, January 2013
- Chow, L.; Lupan, O.; Chai, G.
- Sensors and Actuators A: Physical, Vol. 189
Tutorial: Defects in semiconductors—Combining experiment and theory
journal, May 2016
- Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G.
- Journal of Applied Physics, Vol. 119, Issue 18
Effect of Copper Additive on the Microstructure and Electrical Properties of Polycrystalline Zinc Oxide
journal, December 1992
- Chiou, Bi-Shiou; Chung, Ming-Chih
- Journal of the American Ceramic Society, Vol. 75, Issue 12
Admittance Spectroscopy of Cu-Doped ZnO Crystals
journal, April 1991
- Kanai, Yasuo
- Japanese Journal of Applied Physics, Vol. 30, Issue Part 1, No. 4
First-principles theory of nonradiative carrier capture via multiphonon emission
journal, August 2014
- Alkauskas, Audrius; Yan, Qimin; Van de Walle, Chris G.
- Physical Review B, Vol. 90, Issue 7
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO
journal, December 2012
- Alkauskas, Audrius; Lyons, John L.; Steiauf, Daniel
- Physical Review Letters, Vol. 109, Issue 26
Effects of hole localization on limiting p -type conductivity in oxide and nitride semiconductors
journal, January 2014
- Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
- Journal of Applied Physics, Vol. 115, Issue 1
Optical and Electrical Spectroscopy of Zinc Oxide Crystals Simultaneously Doped with Copper and Donors
journal, August 1976
- Muller, G.
- physica status solidi (b), Vol. 76, Issue 2
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
journal, August 2009
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 80, Issue 8
A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion
journal, November 2009
- Carvalho, A.; Alkauskas, A.; Pasquarello, Alfredo
- Physical Review B, Vol. 80, Issue 19
About the Cu-related green luminescence band in ZnO
journal, January 2009
- Reshchikov, Michael A.; Avrutin, V.; Izyumskaya, N.
- Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 27, Issue 3
Mechanisms behind green photoluminescence in ZnO phosphor powders
journal, May 1996
- Vanheusden, K.; Warren, W. L.; Seager, C. H.
- Journal of Applied Physics, Vol. 79, Issue 10
Thin films of high-resistivity zinc oxide produced by a modified CVD method
journal, May 1992
- Labeau, M.; Rey, P.; Deschanvres, J. L.
- Thin Solid Films, Vol. 213, Issue 1
Thin ZnS:Cu,Ga and ZnO:Cu,Ga film phosphors
journal, February 2002
- Kryshtab, T. G.; Khomchenko, V. S.; Papusha, V. P.
- Thin Solid Films, Vol. 403-404
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1